methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla
TL;DR: methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla (CAS 90997-06-1) is a chemical compound with molecular formula C14H16N4O3S2 and molecular weight 352.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxylate;thiophen-2-ylmethanamine
Also Known As: methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla, methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxylate; thiophen-2-ylmethanamine, methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxylate;thiophen-2-ylmethanamine, Methyl 5-oxo-1-[(thiophen-2-yl)methyl]-2,5-dihydro-1H-1,2,3-triazole-4-carboxylate--1-(thiophen-2-yl)methanamine (1/1)
| Molecular Formula | C14H16N4O3S2 |
|---|---|
| Molecular Weight | 352.07 g/mol |
| LogP | 1.6746 |
| Topological Polar Surface Area | 154.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 352.06638 |
| Heavy Atoms | 23 |
| Complexity | 401.0 |
Chemical Identifiers
| CAS Number | 90997-06-1 |
|---|---|
| SMILES | COC(=O)C1=NNN(C1=O)CC2=CC=CS2.C1=CSC(=C1)CN |
| InChIKey | IWYBKYHVWBYOEN-UHFFFAOYSA-N |
Product Overview
methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla (CAS 90997-06-1), with molecular formula C14H16N4O3S2 and molecular weight 352.07 g/mol. IUPAC: methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxylate;thiophen-2-ylmethanamine.
Chemical Property Profile of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla
Property Insights of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla
The XLogP value of 1.6746 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla. The TPSA of 154.0 Ų indicates high polarity, suggesting methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla?
The CAS number of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla is 90997-06-1.
What is the molecular formula of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla?
The molecular formula of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla is C14H16N4O3S2.
What is the molecular weight of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla?
The molecular weight of methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla is 352.07 g/mol.
Where can I buy methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla?
You can request a quote for methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla?
Yes, KEHONG BIO provides custom synthesis services for methyl 5-oxo-1-(thiophen-2-ylmethyl)-2H-triazole-4-carboxyla and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.